1-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 818787
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(CCC(=O)NCC1C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C1NCC(N(CC1)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C16H25N3O2/c1-13-11-17-16(20)6-9-19(13)14-4-7-18(8-5-14)12-15-3-2-10-21-15/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,17,20)
• InChIKey: CQJPTYJANHPWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[1-(2-furylmethyl)piperidin-4-yl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.345182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.053077
• LogD (pH = 7.4): -1.9126267
• Log P: 0.37847492
• 摩尔折射率: 82.3954 cm^3
• 极化性: 32.093372 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3